2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

C26H33N5O3 — CID 18407548

IUPAC2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N(C)CCc1ccccc1
InChIInChI=1S/C26H33N5O3/c1-29(12-11-20-5-3-2-4-6-20)26(27)22-9-7-21(8-10-22)24-17-23(34-28-24)18-30-13-15-31(16-14-30)19-25(32)33/h2-10,23,27H,11-19H2,1H3,(H,32,33)/b27-26-
InChIKeyVDLZEHSHHCXWSC-RQZHXJHFSA-N
MW463.58 g/mol
LogP2.38
Rot. Bonds9

About 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407548) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407548
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N(C)CCc1ccccc1
InChIInChI=1S/C26H33N5O3/c1-29(12-11-20-5-3-2-4-6-20)26(27)22-9-7-21(8-10-22)24-17-23(34-28-24)18-30-13-15-31(16-14-30)19-25(32)33/h2-10,23,27H,11-19H2,1H3,(H,32,33)/b27-26-
InChIKeyVDLZEHSHHCXWSC-RQZHXJHFSA-N
XLogP2.38
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407548) is 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(/c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N(C)CCc1ccccc1.
What is the InChIKey of 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is VDLZEHSHHCXWSC-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-29(12-11-20-5-3-2-4-6-20)26(27)22-9-7-21(8-10-22)24-17-23(34-28-24)18-30-13-15-31(16-14-30)19-25(32)33/h2-10,23,27H,11-19H2,1H3,(H,32,33)/b27-26-.
What are the key properties of 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 463.58 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[N-methyl-N-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).